(E)-1-(1,8-dioxa-4-azaspiro[4.5]decan-4-yl)-2-methyl-3-(4-methylphenyl)prop-2-en-1-one

C18H23NO3 — CID 138051042

IUPAC(E)-1-(1,8-dioxa-4-azaspiro[4.5]decan-4-yl)-2-methyl-3-(4-methylphenyl)prop-2-en-1-one
SMILESC/C(=C\c1ccc(C)cc1)C(=O)N1CCOC12CCOCC2
InChIInChI=1S/C18H23NO3/c1-14-3-5-16(6-4-14)13-15(2)17(20)19-9-12-22-18(19)7-10-21-11-8-18/h3-6,13H,7-12H2,1-2H3/b15-13+
InChIKeyVGENJQSSAJXIIP-FYWRMAATSA-N
MW301.39 g/mol
LogP2.76
Rot. Bonds2

About (E)-1-(1,8-dioxa-4-azaspiro[4.5]decan-4-yl)-2-methyl-3-(4-methylphenyl)prop-2-en-1-one

(E)-1-(1,8-dioxa-4-azaspiro[4.5]decan-4-yl)-2-methyl-3-(4-methylphenyl)prop-2-en-1-one (PubChem CID 138051042) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is (E)-1-(1,8-dioxa-4-azaspiro[4.5]decan-4-yl)-2-methyl-3-(4-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1,8-dioxa-4-azaspiro[4.5]decan-4-yl)-2-methyl-3-(4-methylphenyl)prop-2-en-1-one
PubChem CID138051042
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name(E)-1-(1,8-dioxa-4-azaspiro[4.5]decan-4-yl)-2-methyl-3-(4-methylphenyl)prop-2-en-1-one
SMILESC/C(=C\c1ccc(C)cc1)C(=O)N1CCOC12CCOCC2
InChIInChI=1S/C18H23NO3/c1-14-3-5-16(6-4-14)13-15(2)17(20)19-9-12-22-18(19)7-10-21-11-8-18/h3-6,13H,7-12H2,1-2H3/b15-13+
InChIKeyVGENJQSSAJXIIP-FYWRMAATSA-N
XLogP2.76
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-1-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-methyl-3-(4-methylphenyl)prop-2-en-1-one
CID 110008975
(E)-3-(4-methylphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 40556389
methyl 2-methyl-3-(4-methylphenyl)prop-2-enoate
CID 71350081
(3,6-dimethyl-1-benzofuran-2-yl)-(1-oxa-4-azaspiro[4.5]decan-4-yl)methanone
CID 46299680
(Z)-1-[3-(hydroxymethyl)piperidin-1-yl]-2-methyl-3-(4-methylphenyl)prop-2-en-1-one
CID 110005888
1-[4-[4-(aminomethyl)oxane-4-carbonyl]piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 120930299
1-[4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one
CID 7295598
1-[4-[4-(aminomethyl)oxane-4-carbonyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 120929707
(Z)-3-[4-(4-methylphenyl)sulfanylphenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 126249576
(E)-3-(4-chlorophenyl)-2-methyl-1-pyrrolidin-1-ylprop-2-en-1-one
CID 110298696
3-[3-(difluoromethoxy)phenyl]-1-(1,8-dioxa-4-azaspiro[4.5]decan-4-yl)propan-1-one
CID 154779572
(3,5-dimethylpiperidin-1-yl)-[4-(4-methylphenyl)oxan-4-yl]methanone
CID 75537654

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1,8-dioxa-4-azaspiro[4.5]decan-4-yl)-2-methyl-3-(4-methylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(1,8-dioxa-4-azaspiro[4.5]decan-4-yl)-2-methyl-3-(4-methylphenyl)prop-2-en-1-one (CID 138051042) is (E)-1-(1,8-dioxa-4-azaspiro[4.5]decan-4-yl)-2-methyl-3-(4-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(1,8-dioxa-4-azaspiro[4.5]decan-4-yl)-2-methyl-3-(4-methylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(1,8-dioxa-4-azaspiro[4.5]decan-4-yl)-2-methyl-3-(4-methylphenyl)prop-2-en-1-one is C/C(=C\c1ccc(C)cc1)C(=O)N1CCOC12CCOCC2.
What is the InChIKey of (E)-1-(1,8-dioxa-4-azaspiro[4.5]decan-4-yl)-2-methyl-3-(4-methylphenyl)prop-2-en-1-one?
The InChIKey is VGENJQSSAJXIIP-FYWRMAATSA-N. The full InChI is InChI=1S/C18H23NO3/c1-14-3-5-16(6-4-14)13-15(2)17(20)19-9-12-22-18(19)7-10-21-11-8-18/h3-6,13H,7-12H2,1-2H3/b15-13+.
What are the key properties of (E)-1-(1,8-dioxa-4-azaspiro[4.5]decan-4-yl)-2-methyl-3-(4-methylphenyl)prop-2-en-1-one?
(E)-1-(1,8-dioxa-4-azaspiro[4.5]decan-4-yl)-2-methyl-3-(4-methylphenyl)prop-2-en-1-one has a molecular weight of 301.39 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1,8-dioxa-4-azaspiro[4.5]decan-4-yl)-2-methyl-3-(4-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 138051042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).